Information card for entry 4113561

Structure parameters

• Common name: [Ru(Cp*)(PEt3)2(h2-CHCH)][BPh4]
• Chemical name: (penta-hapto-pentamethylcyclopentadienyl)-bis(triethylphosphino)- (di-hapto-alkyne)-ruthenium tetraphenylborate
• Formula: C48 H67 B P2 Ru
• Calculated formula: C48 H67 B P2 Ru
• SMILES: [Ru]12345([P](CC)(CC)CC)([P](CC)(CC)CC)([c]6([c]4([c]3([c]2([c]16C)C)C)C)C)[CH]#[CH]5.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: First X-ray Characterization and Theoretical Study of π-Alkyne, Alkynyl-Hydride, and Vinylidene Isomers for the Same Transition Metal Fragment [Cp*Ru(PEt3)2]+
• Authors of publication: Emilio Bustelo; Jorge J. Carbó; Agustí Lledós; Kurt Mereiter; M. Carmen Puerta; Pedro Valerga
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 3311 - 3321
• a: 10.424 ± 0.003 Å
• b: 21.503 ± 0.006 Å
• c: 19.484 ± 0.005 Å
• α: 90°
• β: 94.67 ± 0.01°
• γ: 90°
• Cell volume: 4353 ± 2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No